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- ChemComp-EW4: [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazeti... -

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Basic information

EntryDatabase: PDB chemical components / ID: EW4
NameName: [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
Synonyms: MTF9975

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Chemical information

Composition
Formula: C29H39N7O / Number of atoms: 76 / Formula weight: 501.666 / Formal charge: 0
Others

6cby

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CBY
History
Create componentFeb 5, 2018
Other modificationFeb 26, 2018
Initial releaseMar 14, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1(ccn(c1)CC3CCN(C2CCCCC=C2)CC3)C(=O)N6CC(n4cnc5c4cc(C)nc5N)(C6)C
CACTVS 3.385Cc1cc2n(cnc2c(N)n1)[C]3(C)CN(C3)C(=O)c4ccn(C[CH]5CCN(CC5)[CH]6CCCCC=C6)c4
OpenEye OEToolkits 2.0.6Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CCCCC=C6)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc2n(cnc2c(N)n1)[C@@]3(C)CN(C3)C(=O)c4ccn(C[C@@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4
OpenEye OEToolkits 2.0.6Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6)C

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InChI

InChI 1.03InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1

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InChIKey

InChI 1.03AVKAVKZKOFSSMY-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
OpenEye OEToolkits 2.0.6[3-(4-azanyl-6-methyl-imidazo[4,5-c]pyridin-1-yl)-3-methyl-azetidin-1-yl]-[1-[[1-[(1~{R})-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone

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PDB entries

Showing all 1 items

PDB-6cby:
Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975

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